ChemSpider 2D Image | N~2~-{[(4-Butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-N~5~-(diaminomethylene)-L-ornithine | C22H30N4O6

N2-{[(4-Butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-N5-(diaminomethylene)-L-ornithine

  • Molecular FormulaC22H30N4O6
  • Average mass446.497 Da
  • Monoisotopic mass446.216522 Da
  • ChemSpider ID17466814

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L-Ornithine, N2-[2-[(4-butyl-8-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]acetyl]-N5-(diaminomethylene)- [ACD/Index Name]
N2-{[(4-Butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-N5-(diaminomethylen)-L-ornithin [German] [ACD/IUPAC Name]
N2-{[(4-Butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-N5-(diaminomethylene)-L-ornithine [ACD/IUPAC Name]
N2-{2-[(4-Butyl-8-méthyl-2-oxo-2H-chromén-7-yl)oxy]acétyl}-N5-(diaminométhylène)-L-ornithine [French] [ACD/IUPAC Name]
(2S)-2-[[2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate
(2S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-5-carbamimidamidopentanoic acid
(2S)-2-{2-[(4-BUTYL-8-METHYL-2-OXOCHROMEN-7-YL)OXY]ACETAMIDO}-5-CARBAMIMIDAMIDOPENTANOIC ACID
(2S)-5-(amidinoamino)-2-[2-(4-butyl-8-methyl-2-oxochromen-7-yloxy)acetylamino]pentanoic acid
(2S)-5-{[amino(imino)methyl]amino}-2-({2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)pentanoic acid
(S)-2-(2-((4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy)acetamido)-5-guanidinopentanoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.605
    Molar Refractivity: 114.6±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 6
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 2
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): -0.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.22
    ACD/LogD (pH 7.4): -0.32
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.15
    Polar Surface Area: 166 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 52.1±7.0 dyne/cm
    Molar Volume: 332.8±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-016  (Modified Grain method)
    Subcooled liquid VP: 2.23E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  17.73
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13654 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid
       Aliphatic Amines-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.50E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.633E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -22.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2870
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8284  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3012  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5903
   Biowin6 (MITI Non-Linear Model):   0.2548
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2125
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.97E-011 Pa (2.23E-013 mm Hg)
  Log Koa (Koawin est  ): 24.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+005 
       Octanol/air (Koa) model:  1.21E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.5945 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.038 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6767
      Log Koc:  3.830 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  9.5E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.302E+021  hours   (5.426E+019 days)
    Half-Life from Model Lake : 1.421E+022  hours   (5.919E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.63e-010       1.02         1000       
   Water     20.1            360          1000       
   Soil      79.8            720          1000       
   Sediment  0.101           3.24e+003    0          
     Persistence Time: 737 hr

    Click to predict properties on the Chemicalize site


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